(2R,5R)-2-(1H-imidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octane-4,4-diol

• ChemBase ID: 192305
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: C1(C[C@@H](C2O[C@H]1OC2)n1cncc1)(O)O
• Canonical SMILES: OC1(O)C[C@@H](C2O[C@H]1OC2)n1cncc1
• InChI: InChI=1S/C9H12N2O4/c12-9(13)3-6(11-2-1-10-5-11)7-4-14-8(9)15-7/h1-2,5-8,12-13H,3-4H2/t6-,7?,8-/m1/s1
• InChIKey: ZVAOBMDOBDVDJM-OECOWPMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-2-(1H-imidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octane-4,4-diol
• IUPAC Traditional name: (2R,5R)-2-(imidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octane-4,4-diol

Database IDs

• PubChem SID: 164248215
• PubChem CID: 25075951

CALCULATED PROPERTIES

• Acid pKa: 10.202084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.98955774
• LogD (pH = 7.4): -0.5255752
• Log P: -0.4628527
• Molar Refractivity: 48.0181 cm^3
• Polarizability: 19.436357 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds